1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

C29H42N6O2 — CID 66903209

About 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone

1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 66903209) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 66903209
• Molecular Formula: C29H42N6O2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.34
• IUPAC Name: 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: COc1ccc(CC(=O)N2CCCC(N3CCCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)cc1
• InChI: InChI=1S/C29H42N6O2/c1-37-26-12-10-23(11-13-26)20-28(36)35-19-7-9-25(22-35)34-18-6-8-24(21-34)31-29-30-15-14-27(32-29)33-16-4-2-3-5-17-33/h10-15,24-25H,2-9,16-22H2,1H3,(H,30,31,32)
• InChIKey: YBSIZQRGIHDZBR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The IUPAC name of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone (CID 66903209) is 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The canonical SMILES for 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCC(N3CCCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)cc1.

What is the InChIKey of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?

The InChIKey is YBSIZQRGIHDZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O2/c1-37-26-12-10-23(11-13-26)20-28(36)35-19-7-9-25(22-35)34-18-6-8-24(21-34)31-29-30-15-14-27(32-29)33-16-4-2-3-5-17-33/h10-15,24-25H,2-9,16-22H2,1H3,(H,30,31,32).

What are the key properties of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone?

1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 506.70 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 66903209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).